benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

C26H29NO5 — CID 70173354

IUPACbenzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
SMILESC[C@H](NCCc1ccc(OCC(=O)OCc2ccccc2)cc1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C26H29NO5/c1-19(26(30)22-9-11-23(28)12-10-22)27-16-15-20-7-13-24(14-8-20)31-18-25(29)32-17-21-5-3-2-4-6-21/h2-14,19,26-28,30H,15-18H2,1H3/t19-,26+/m0/s1
InChIKeyYYWDAHAGTUWABM-AFMDSPMNSA-N
MW435.52 g/mol
LogP3.77
Rot. Bonds11

About benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate

benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate (PubChem CID 70173354) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
PubChem CID70173354
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namebenzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
SMILESC[C@H](NCCc1ccc(OCC(=O)OCc2ccccc2)cc1)[C@@H](O)c1ccc(O)cc1
InChIInChI=1S/C26H29NO5/c1-19(26(30)22-9-11-23(28)12-10-22)27-16-15-20-7-13-24(14-8-20)31-18-25(29)32-17-21-5-3-2-4-6-21/h2-14,19,26-28,30H,15-18H2,1H3/t19-,26+/m0/s1
InChIKeyYYWDAHAGTUWABM-AFMDSPMNSA-N
XLogP3.77
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
(2R)-2-[4-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]phenoxy]propanoic acid
CID 67002110
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 12993102
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
The IUPAC name of benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate (CID 70173354) is benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate.
What is the SMILES notation for benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
The canonical SMILES for benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate is C[C@H](NCCc1ccc(OCC(=O)OCc2ccccc2)cc1)[C@@H](O)c1ccc(O)cc1.
What is the InChIKey of benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
The InChIKey is YYWDAHAGTUWABM-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H29NO5/c1-19(26(30)22-9-11-23(28)12-10-22)27-16-15-20-7-13-24(14-8-20)31-18-25(29)32-17-21-5-3-2-4-6-21/h2-14,19,26-28,30H,15-18H2,1H3/t19-,26+/m0/s1.
What are the key properties of benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate?
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate has a molecular weight of 435.52 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate is sourced from PubChem (CID 70173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).